Get the selected isotopologues at certain MS data
Usage
Getisotopologues(formula = "C6H11O6", charge = 1, width = 0.3)
Arguments
- formula
the molecular formula.
- charge
the charge of that molecular. 1 in EI mode as default
- width
the width of the peak width on mass spectrum. 0.3 as default for low resolution mass spectrum.
Examples
if (FALSE) { # \dontrun{
# show isotopologues
Getisotopologues(formula = 'C6H11O6', charge = 1, width = 0.3)
} # }